5-[4-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[b]carbazole

C44H27NS — CID 170041535

About 5-[4-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[b]carbazole

5-[4-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[b]carbazole (PubChem CID 170041535) has the molecular formula C44H27NS and a molecular weight of 601.77 g/mol. Its IUPAC name is 5-[4-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[4-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[b]carbazole
• PubChem CID: 170041535
• Molecular Formula: C44H27NS
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.19
• IUPAC Name: 5-[4-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[b]carbazole
• SMILES: c1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc(-c2ccc(-c3ccc4c(c3)-c3cccc5cccc(c35)S4)cc2)cc1
• InChI: InChI=1S/C44H27NS/c1-2-8-33-27-41-38(25-32(33)7-1)36-11-3-4-13-40(36)45(41)35-22-19-29(20-23-35)28-15-17-30(18-16-28)34-21-24-42-39(26-34)37-12-5-9-31-10-6-14-43(46-42)44(31)37/h1-27H
• InChIKey: ONKAJJLRDHPOCY-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[b]carbazole?

The IUPAC name of 5-[4-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[b]carbazole (CID 170041535) is 5-[4-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[b]carbazole.

What is the SMILES notation for 5-[4-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[b]carbazole?

The canonical SMILES for 5-[4-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[b]carbazole is c1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc(-c2ccc(-c3ccc4c(c3)-c3cccc5cccc(c35)S4)cc2)cc1.

What is the InChIKey of 5-[4-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[b]carbazole?

The InChIKey is ONKAJJLRDHPOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NS/c1-2-8-33-27-41-38(25-32(33)7-1)36-11-3-4-13-40(36)45(41)35-22-19-29(20-23-35)28-15-17-30(18-16-28)34-21-24-42-39(26-34)37-12-5-9-31-10-6-14-43(46-42)44(31)37/h1-27H.

What are the key properties of 5-[4-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[b]carbazole?

5-[4-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[b]carbazole has a molecular weight of 601.77 g/mol, XLogP of 12.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[b]carbazole is sourced from PubChem (CID 170041535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).